984557a3d2
Remove some overhead in calbec
2023-11-07 17:56:56 +01:00
5f879e38a6
OS-CDFT: fix for calbec interface changes
2023-10-31 08:44:31 +00:00
f80dc03ee9
Add a temporary calbec_cuf to manage evc_d
2023-10-24 16:36:24 +02:00
ff8b852625
Add CUF interfaces to work with psi_d
2023-10-24 16:36:23 +02:00
dc5478a6ba
Interface to manage update of arrays of derived types
2023-10-24 16:36:23 +02:00
35ee3f651b
More consistent names for becmod routines
2023-10-24 16:36:23 +02:00
26486cb3b5
Use calbec in PHonon/PH/drhodv
2023-10-24 16:36:23 +02:00
2d34958519
Fix bug in calbec noncolin case
2023-10-24 16:36:23 +02:00
7acd5ae70f
Set offload flags for different offload types
2023-10-24 16:36:23 +02:00
db49d874eb
Ford-modules part 25
2021-03-17 13:17:20 +01:00
7aa2a8fac8
Ford-modules part 15
2021-03-17 13:17:20 +01:00
87a6745144
Ford-modules part 2
2021-03-17 13:17:19 +01:00
d7b3ee8455
beccopy is modified for nbgrp > 1 case
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unused variable removed from sum_band
2020-04-02 12:44:57 +02:00
e520e97c39
Harmonization of #ifdef's into "#if defined ()"
2018-04-25 22:56:07 +02:00
233f40e917
dummy cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13256 c92efa57-630b-4861-b058-cf58834340f0
2017-01-18 10:50:07 +00:00
38aea232ed
bugfix for commit 13119
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beccopy was doing y=x in the k-point case and x=y in the gamma only case
this combined with store_becxx0 which was unnecessarily invoked when not doing an EXX calculation to annihilate the value of <beta|psi> when gamma-only doing a gamma-only calculation
fixes:
1. beccopy now always does the same thing (with the illogical but commonplace order of arguments estabilished by dcopy, please check that it is the expected on in ./PHonon/PH/dhdrhopsi.f90 and ./PHonon/PH/dynmat_us.f90)
2. store_becxx is no more active when dft is not hybrid
The bug never surfaced in phonon (only place where beccopy is used) because phonon does not work with Gamma-only
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13125 c92efa57-630b-4861-b058-cf58834340f0
2016-10-27 08:47:32 +00:00
a2fdf32348
More removal of unused variables, or of annoying compiler messages, by SP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12307 c92efa57-630b-4861-b058-cf58834340f0
2016-04-14 13:04:19 +00:00
3c5e774079
Misc changes for NAG compiler, by Samuel, plus make.depend update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12286 c92efa57-630b-4861-b058-cf58834340f0
2016-04-06 16:41:55 +00:00
ef57da5ef6
Removal of __STD_F95 preprocessing option: compilers that do not accept
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allocatable arrays in derived-type structures are obsolete, and moreover,
there is some new code that wouldn't compile
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11514 c92efa57-630b-4861-b058-cf58834340f0
2015-05-05 21:11:38 +00:00
51ad80da37
mp_global replaced with more apropriate modules in Modules/
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Corrections by Axel to last commit
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10534 c92efa57-630b-4861-b058-cf58834340f0
2013-10-13 13:36:46 +00:00
9efbca8672
Small cleanup. The routine can now deal with the case npw=0.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9758 c92efa57-630b-4861-b058-cf58834340f0
2013-01-07 16:08:03 +00:00
b9b4a9be8f
Small addition to becmod, and some general cleaning of exx.f90. Courtesy of Lorenzo Paulatto.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9549 c92efa57-630b-4861-b058-cf58834340f0
2012-10-18 14:48:38 +00:00
0b568ae27f
- moving modules from PW to Modules in order to be used
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in CP as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9227 c92efa57-630b-4861-b058-cf58834340f0
2012-07-26 15:35:10 +00:00
Ivan Carnimeo